data_BBF
# 
_chem_comp.id                                    BBF 
_chem_comp.name                                  1-bromo-2,3,4,5,6-pentafluorobenzene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 Br F5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-11 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        246.960 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BBF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3DN2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
BBF F6  F6  F  0 1 N N N 27.538 5.520 2.331 0.519  -2.369 0.004  F6  BBF 1  
BBF C6  C6  C  0 1 Y N N 27.015 6.070 3.441 -0.156 -1.199 0.004  C6  BBF 2  
BBF C1  C1  C  0 1 Y N N 27.443 7.318 3.867 0.536  0.000  0.002  C1  BBF 3  
BBF BR1 BR1 BR 0 0 N N N 28.757 8.262 2.905 2.427  0.000  -0.001 BR1 BBF 4  
BBF C5  C5  C  0 1 Y N N 26.049 5.391 4.170 -1.542 -1.200 0.000  C5  BBF 5  
BBF F5  F5  F  0 1 N N N 25.631 4.178 3.771 -2.217 -2.370 -0.003 F5  BBF 6  
BBF C4  C4  C  0 1 Y N N 25.520 5.964 5.317 -2.235 -0.000 -0.000 C4  BBF 7  
BBF F4  F4  F  0 1 N N N 24.584 5.309 6.021 -3.586 -0.000 -0.003 F4  BBF 8  
BBF C3  C3  C  0 1 Y N N 25.954 7.214 5.734 -1.542 1.200  0.003  C3  BBF 9  
BBF F3  F3  F  0 1 N N N 25.450 7.777 6.842 -2.217 2.370  0.003  F3  BBF 10 
BBF C2  C2  C  0 1 Y N N 26.916 7.892 5.009 -0.156 1.199  0.001  C2  BBF 11 
BBF F2  F2  F  0 1 N N N 27.338 9.107 5.405 0.519  2.369  -0.002 F2  BBF 12 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
BBF F6 C6  SING N N 1  
BBF C6 C1  DOUB Y N 2  
BBF C6 C5  SING Y N 3  
BBF C1 BR1 SING N N 4  
BBF C1 C2  SING Y N 5  
BBF C5 F5  SING N N 6  
BBF C5 C4  DOUB Y N 7  
BBF C4 F4  SING N N 8  
BBF C4 C3  SING Y N 9  
BBF C3 F3  SING N N 10 
BBF C3 C2  DOUB Y N 11 
BBF C2 F2  SING N N 12 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
BBF SMILES           ACDLabs              10.04 "Fc1c(F)c(F)c(F)c(Br)c1F"                       
BBF SMILES_CANONICAL CACTVS               3.341 "Fc1c(F)c(F)c(Br)c(F)c1F"                       
BBF SMILES           CACTVS               3.341 "Fc1c(F)c(F)c(Br)c(F)c1F"                       
BBF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1(c(c(c(c(c1F)F)Br)F)F)F"                     
BBF SMILES           "OpenEye OEToolkits" 1.5.0 "c1(c(c(c(c(c1F)F)Br)F)F)F"                     
BBF InChI            InChI                1.03  "InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9" 
BBF InChIKey         InChI                1.03  XEKTVXADUPBFOA-UHFFFAOYSA-N                     
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
BBF "SYSTEMATIC NAME" ACDLabs              10.04 1-bromo-2,3,4,5,6-pentafluorobenzene  
BBF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-bromo-2,3,4,5,6-pentafluoro-benzene 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BBF "Create component"  2008-07-11 RCSB 
BBF "Modify descriptor" 2011-06-04 RCSB 
# 
